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ID: ALA3975122
Max Phase: Preclinical
Molecular Formula: C23H26FNO5
Molecular Weight: 415.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C23H26FNO5/c24-19-10-12-21(13-11-19)25(20-4-2-1-3-5-20)23(28)30-15-18-8-6-17(7-9-18)14-29-16-22(26)27/h1-5,10-13,17-18H,6-9,14-16H2,(H,26,27)/t17-,18-
Standard InChI Key: XCIVGPGSJPAWCB-IYARVYRRSA-N
Associated Targets(Human)
Prostanoid IP receptor 1280 Activities
Prostanoid DP receptor 1356 Activities
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Associated Targets(non-human)
Prostanoid IP receptor 120 Activities
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Rattus norvegicus 775804 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 415.46 | Molecular Weight (Monoisotopic): 415.1795 | AlogP: 5.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.07 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.10 | CX Basic pKa: | CX LogP: 4.66 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -0.91 |
References
| 1. (2014) Modulators of the prostacyclin (PGI2) receptor useful for the treatment of disorders related thereto, |
| 2. Tran TA, Kramer B, Shin YJ, Vallar P, Boatman PD, Zou N, Sage CR, Gharbaoui T, Krishnan A, Pal B, Shakya SR, Garrido Montalban A, Adams JW, Ramirez J, Behan DP, Shifrina A, Blackburn A, Leakakos T, Shi Y, Morgan M, Sadeque A, Chen W, Unett DJ, Gaidarov I, Chen X, Chang S, Shu HH, Tung SF, Semple G.. (2017) Discovery of 2-(((1r,4r)-4-(((4-Chlorophenyl)(phenyl)carbamoyl)oxy)methyl)cyclohexyl)methoxy)acetate (Ralinepag): An Orally Active Prostacyclin Receptor Agonist for the Treatment of Pulmonary Arterial Hypertension., 60 (3): [PMID:28072531] [10.1021/acs.jmedchem.6b00871] |
Source
Source(2):